1-[(2-methylfuran-3-yl)sulfanyl]ethan-1-one

• ChemBase ID: 140039
• Molecular Formular: C7H8O2S
• Molecular Mass: 156.20222
• Monoisotopic Mass: 156.0245005
• SMILES: Cc1c(cco1)SC(=O)C
• Canonical SMILES: CC(=O)Sc1ccoc1C
• InChI: InChI=1S/C7H8O2S/c1-5-7(3-4-9-5)10-6(2)8/h3-4H,1-2H3
• InChIKey: PQFIBPDAGFGLBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-methylfuran-3-yl)sulfanyl]ethan-1-one
• IUPAC Traditional name: 1-[(2-methylfuran-3-yl)sulfanyl]ethanone
• Synonyms: 2-Methylfuran-3-thioacetate; 2-Methyl-3-furyl thioacetate; 3-(Acetylthio)-2-methylfuran; S-(2-methyl-3-furyl) ethanethioate; Ethanethioic acid, S-(2-methyl-3-furanyl) ester; MFT Acetate; 2-Methyl-3-furanthiol acetate; 2-甲基-3-呋喃硫醇乙酸酯

Database IDs

• CAS Number: 55764-25-5
• EC Number: 259-801-0
• MDL Number: MFCD01632595
• PubChem SID: 162234284
• PubChem CID: 108765
• FEMA ID: 3973
• Flavis Number: 13.153

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.3948681
• LogD (pH = 7.4): 1.3948681
• Log P: 1.3948681
• Molar Refractivity: 41.2968 cm^3
• Polarizability: 15.801586 Å^3
• Polar Surface Area: 30.21 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 225-235 °C/29.9 mmHg
• Flash Point: 140 °F; 60 °C
• Density: 1.138 g/mL at 25 °C
• Refractive Index: n20/D 1.520
• Organoleptic: meaty

Safety Information

• European Hazard Symbols: Harmful (Xn)
• UN Number: 3272
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 22-37/38-41
• Safety Statements: 26-39
• GHS Pictograms: GHS02; GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H226-H302-H315-H318-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3272 3/PG 3

Product Information

• Purity: ≥80%
• Grade: Kosher
• Empirical Formula (Hill Notation): C7H8O2S

DETAILS

Sigma Aldrich - W397301

Packaging
1 kg in glass bottle
1 sample in glass bottle
100 g in glass bottle
25 g in poly bottle